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PUBCHEM-ZINC04723476

 MMsINC code: MMs03163204
Type: Neutral
Formula: C24H16N2O2
SMILES:   Oc1ccc2c(cccc2)c1\C=C(/C(=O)Nc1cc2c(cc1)cccc2)\C#N
InChI:   InChI=1/C24H16N2O2/c25-15-19(14-22-21-8-4-3-6-17(21)10-12-23(22)27)24(28)26-20-11-9-16-5-1-2-7-18(16)13-20/h1-14,27H,(H,26,28)/b19-14+

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Potential Energy
Epot(MMFF94)=112.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.404 g/mol  logS: -7.64146  SlogP: 5.24428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221406  Sterimol/B1: 3.02852  Sterimol/B2: 4.22001  Sterimol/B3: 4.69339
  Sterimol/B4: 5.25983  Sterimol/L: 19.4505 
 
 Surface and Volume Properties
  Accessible surface: 629.59  Positive charged surface: 316.191  Negative charged surface: 292.549  Volume: 349.625
  Hydrophobic surface: 499.972  Hydrophilic surface: 129.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.